N-[3-(phenylimino)propylidene]aniline dihydrochloride

• ChemBase ID: 138583
• Molecular Formular: C15H16Cl2N2
• Molecular Mass: 295.20694
• Monoisotopic Mass: 294.06905388
• SMILES: c1ccc(cc1)/N=C/C/C=N/c1ccccc1.Cl.Cl
• Canonical SMILES: C(/C=N/c1ccccc1)/C=N/c1ccccc1.Cl.Cl
• InChI: InChI=1S/C15H14N2.2ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;;/h1-6,8-13H,7H2;2*1H
• InChIKey: OVKIDLGHBYVHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylimino)propylidene]aniline dihydrochloride
• IUPAC Traditional name: N-[3-(phenylimino)propylidene]aniline dihydrochloride
• Synonyms: Malonaldehyde bis(phenylimine) dihydrochloride

Database IDs

• CAS Number: 137692-98-9
• MDL Number: MFCD00075220
• PubChem SID: 24860909; 162232836
• PubChem CID: 12213308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.397521
• LogD (pH = 7.4): 3.670962
• Log P: 3.6751673
• Molar Refractivity: 74.6282 cm^3
• Polarizability: 26.92276 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH2(CHNC6H5)2·2HCl